smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000095935781 185033748 /nfs/dbraw/zinc/03/37/48/185033748.db2.gz YSVVEADTNAIPGP-SXGWCWSVSA-N 0 0 274.707 4.307 10 30 CIEERN O=CCCc1cc(Cl)ccc1OCc1ccccc1 ZINC000095938113 185035422 /nfs/dbraw/zinc/03/54/22/185035422.db2.gz CZQHDIVSVVAQGM-UHFFFAOYSA-N 0 0 274.747 4.051 10 30 CIEERN CCCCCCCCCCCCCCOC[C@H](O)CO ZINC000085479880 179080350 /nfs/dbraw/zinc/08/03/50/179080350.db2.gz JSSKAZULTFHXBH-QGZVFWFLSA-N 0 0 288.472 4.057 10 30 CIEERN CC(=O)c1ccc(N=Cc2ccccc2Cl)cc1 ZINC000100068700 185703948 /nfs/dbraw/zinc/70/39/48/185703948.db2.gz WVYAARLSLNKEHT-YVLHZVERSA-N 0 0 257.720 4.293 10 30 CIEERN N#Cc1ccc(Cl)cc1N1CC[C@H]2CCCC[C@@H]2C1 ZINC000104011442 136553508 /nfs/dbraw/zinc/55/35/08/136553508.db2.gz IODVNCYBBRIMOS-TZMCWYRMSA-N 0 0 274.795 4.228 10 30 CIEERN Cc1ccc(/C=C/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000103044232 185804699 /nfs/dbraw/zinc/80/46/99/185804699.db2.gz WDQCIBAMUPCEEB-UQXQTEIVSA-N 0 0 293.322 4.199 10 30 CIEERN CCCCCCCCOc1ccc(C(N)=S)cc1 ZINC000103217346 185817631 /nfs/dbraw/zinc/81/76/31/185817631.db2.gz OPLWRUCRLWWBLC-UHFFFAOYSA-N 0 0 265.422 4.060 10 30 CIEERN Cc1cc(C)c(C#N)c(Nc2ccc(Cl)cc2C)n1 ZINC000104005504 185880910 /nfs/dbraw/zinc/88/09/10/185880910.db2.gz MXUMQPQSTXGBEQ-UHFFFAOYSA-N 0 0 271.751 4.276 10 30 CIEERN Cc1ccccc1N(C)c1cc(Cl)ccc1C#N ZINC000104018990 185883337 /nfs/dbraw/zinc/88/33/37/185883337.db2.gz KHLYNVALAQMAQB-UHFFFAOYSA-N 0 0 256.736 4.288 10 30 CIEERN C[C@@H]1CCCC[C@H]1N(C)c1ccc(C#N)cc1Cl ZINC000104017039 185883861 /nfs/dbraw/zinc/88/38/61/185883861.db2.gz RMUFNKALFCQDGO-BXUZGUMPSA-N 0 0 262.784 4.227 10 30 CIEERN Cc1cccc([C@H](C#N)C(=O)C[C@H](C)C(C)(C)C)c1 ZINC000104444113 186004338 /nfs/dbraw/zinc/00/43/38/186004338.db2.gz HTSQEPRMLUZFDJ-ZFWWWQNUSA-N 0 0 257.377 4.244 10 30 CIEERN C[C@@H](CC(=O)[C@@H](C#N)c1ccc(F)cc1)C(C)(C)C ZINC000104442887 186004387 /nfs/dbraw/zinc/00/43/87/186004387.db2.gz SZCWNZWOGBSCGJ-FZMZJTMJSA-N 0 0 261.340 4.074 10 30 CIEERN CC(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000000158023 169557842 /nfs/dbraw/zinc/55/78/42/169557842.db2.gz CETLWDZPWCZVAP-VAWYXSNFSA-N 0 0 275.351 4.292 10 30 CIEERN N#Cc1ccc(/N=C/c2ccc(Br)s2)cc1 ZINC000000288354 169598178 /nfs/dbraw/zinc/59/81/78/169598178.db2.gz AETDRTODTIKHRA-OVCLIPMQSA-N 0 0 291.173 4.133 10 30 CIEERN COc1cc(/N=C/c2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000003184414 169866412 /nfs/dbraw/zinc/86/64/12/169866412.db2.gz OENWGKLEZGLESZ-CXUHLZMHSA-N 0 0 290.706 4.007 10 30 CIEERN CC(=NNc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1 ZINC000004922737 170041848 /nfs/dbraw/zinc/04/18/48/170041848.db2.gz LIOFLKKQLHODQS-GZTJUZNOSA-N 0 0 295.298 4.177 10 30 CIEERN Cc1sc(NC(=O)Cc2ccc(C)cc2C)c(C#N)c1C ZINC000005268176 170081526 /nfs/dbraw/zinc/08/15/26/170081526.db2.gz UHEOKTSLNQCZKA-UHFFFAOYSA-N 0 0 298.411 4.035 10 30 CIEERN CC(C)/C(=N\NC(=S)Nc1ccccc1)c1ccccc1 ZINC000005497300 170104898 /nfs/dbraw/zinc/10/48/98/170104898.db2.gz FQPXXYTZUVLPCQ-KNTRCKAVSA-N 0 0 297.427 4.033 10 30 CIEERN O=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 ZINC000005615189 170120109 /nfs/dbraw/zinc/12/01/09/170120109.db2.gz VLOYJJMQBUMMMP-JXMROGBWSA-N 0 0 282.730 4.112 10 30 CIEERN CCN1c2ccccc2S/C1=C\C(=O)c1ccccc1 ZINC000005692281 170129780 /nfs/dbraw/zinc/12/97/80/170129780.db2.gz HDXLIZUCUNCQPF-ATVHPVEESA-N 0 0 281.380 4.343 10 30 CIEERN CCN(CC)c1ccc(C=Nc2ccc3[nH]cnc3c2)cc1 ZINC000005927886 170156659 /nfs/dbraw/zinc/15/66/59/170156659.db2.gz XMIPCIONGAVTCC-XDHOZWIPSA-N 0 0 292.386 4.160 10 30 CIEERN Fc1ccc(NN=Cc2c(F)cccc2Cl)cc1 ZINC000006674959 170225342 /nfs/dbraw/zinc/22/53/42/170225342.db2.gz LCNKDVMKFPSDQM-CAOOACKPSA-N 0 0 266.678 4.064 10 30 CIEERN Fc1ccc(NN=Cc2cccc(Br)c2)cc1 ZINC000006674961 170225504 /nfs/dbraw/zinc/22/55/04/170225504.db2.gz CNMCNKZZCAWTMN-CXUHLZMHSA-N 0 0 293.139 4.034 10 30 CIEERN CCc1ccc(NC2=NC[C@@H](c3ccccc3)S2)cc1 ZINC000006822956 170246501 /nfs/dbraw/zinc/24/65/01/170246501.db2.gz ZKUXVDGYMKPMBR-INIZCTEOSA-N 0 0 282.412 4.314 10 30 CIEERN O/N=C(\CC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000006889593 170253629 /nfs/dbraw/zinc/25/36/29/170253629.db2.gz GJFDBPPJJPSIDG-HTXNQAPBSA-N 0 0 269.388 4.471 10 30 CIEERN C=CCSc1ccccc1NC(=O)c1ccc(F)cc1 ZINC000007280602 170276165 /nfs/dbraw/zinc/27/61/65/170276165.db2.gz LJXUUXYQBDUFGE-UHFFFAOYSA-N 0 0 287.359 4.356 10 30 CIEERN Cc1ccccc1NN=Cc1cccc(Br)c1 ZINC000007892112 170306311 /nfs/dbraw/zinc/30/63/11/170306311.db2.gz QXHMDFSWZJGPKK-MHWRWJLKSA-N 0 0 289.176 4.204 10 30 CIEERN C=C(C)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000008186642 170323469 /nfs/dbraw/zinc/32/34/69/170323469.db2.gz ULUSQUPSOTWMGT-MDWZMJQESA-N 0 0 291.350 4.097 10 30 CIEERN FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000008214648 170324667 /nfs/dbraw/zinc/32/46/67/170324667.db2.gz MPEFSWGYIJNMCW-UHFFFAOYSA-N 0 0 288.031 4.017 10 30 in-man CIEERN C=C(C)COc1ccc(NC(=O)c2cccc(C)c2)cc1 ZINC000009812847 170386182 /nfs/dbraw/zinc/38/61/82/170386182.db2.gz ATBKNGDYODCLJR-UHFFFAOYSA-N 0 0 281.355 4.202 10 30 CIEERN N#Cc1cccc(NC(=O)CCCSc2ccccc2)c1 ZINC000009856101 170386874 /nfs/dbraw/zinc/38/68/74/170386874.db2.gz IUMFKBZTSAKPSS-UHFFFAOYSA-N 0 0 296.395 4.069 10 30 CIEERN Cc1c2cc(Cl)ccc2oc1C(=O)c1ccc(C#N)cc1 ZINC000011158864 170415951 /nfs/dbraw/zinc/41/59/51/170415951.db2.gz QIZWXPCDZMXUCC-UHFFFAOYSA-N 0 0 295.725 4.497 10 30 CIEERN N#Cc1cccc2c1N[C@@H](c1cccs1)[C@H]1CC=C[C@H]21 ZINC000014548479 170637111 /nfs/dbraw/zinc/63/71/11/170637111.db2.gz MGHXPJUGHPGSOP-HACGYAERSA-N 0 0 278.380 4.446 10 30 CIEERN C#Cc1cccc(N[C@H](C)c2ccc(F)cc2F)c1 ZINC000019876957 170905699 /nfs/dbraw/zinc/90/56/99/170905699.db2.gz QZQZIXQAOCRTTP-LLVKDONJSA-N 0 0 257.283 4.119 10 30 CIEERN CCOc1ccccc1[C@H](C)Nc1ccccc1C#N ZINC000019921721 170928565 /nfs/dbraw/zinc/92/85/65/170928565.db2.gz QGDKOSMWTXDIPQ-ZDUSSCGKSA-N 0 0 266.344 4.130 10 30 CIEERN N#Cc1ccccc1N[C@H]1CCSc2ccccc21 ZINC000019921673 170928809 /nfs/dbraw/zinc/92/88/09/170928809.db2.gz XFDXICRITKULAH-HNNXBMFYSA-N 0 0 266.369 4.207 10 30 CIEERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1Oc1ccc(C#N)cc1 ZINC000019997939 170964745 /nfs/dbraw/zinc/96/47/45/170964745.db2.gz ZEXKPLNVEMWGEY-XYPHTWIQSA-N 0 0 257.377 4.398 10 30 CIEERN CCOc1ccc(Nc2ccccc2C#N)cc1OCC ZINC000020076739 170984498 /nfs/dbraw/zinc/98/44/98/170984498.db2.gz AATXPAGRMBEENS-UHFFFAOYSA-N 0 0 282.343 4.099 10 30 CIEERN N#CCOc1ccc(NC2CCCCCCC2)cc1 ZINC000020126403 171010540 /nfs/dbraw/zinc/01/05/40/171010540.db2.gz ROSUIZCBELZVQY-UHFFFAOYSA-N 0 0 258.365 4.114 10 30 CIEERN N#C[C@H](NC1CCCC1)c1cccc(Cl)c1Cl ZINC000020177267 171042877 /nfs/dbraw/zinc/04/28/77/171042877.db2.gz XRNPDMUNOGIPSE-LBPRGKRZSA-N 0 0 269.175 4.090 10 30 CIEERN N#Cc1ccc(COc2ccc(C(F)(F)F)cc2)c(F)c1 ZINC000020362243 171160714 /nfs/dbraw/zinc/16/07/14/171160714.db2.gz WGGJFWLGEWDTRE-UHFFFAOYSA-N 0 0 295.235 4.295 10 30 CIEERN CCCOc1ccc(OCc2cc(C#N)ccc2F)cc1 ZINC000020362242 171160868 /nfs/dbraw/zinc/16/08/68/171160868.db2.gz FYTPDOYQJHAZFM-UHFFFAOYSA-N 0 0 285.318 4.065 10 30 CIEERN CC(C)Oc1ccc(Nc2ccccc2C#N)cc1 ZINC000020473170 171216612 /nfs/dbraw/zinc/21/66/12/171216612.db2.gz FCMOGZOSLKKLHV-UHFFFAOYSA-N 0 0 252.317 4.089 10 30 CIEERN Cc1cc([C@H](C)Nc2cccc(C#N)c2)c(C)s1 ZINC000020567345 171255084 /nfs/dbraw/zinc/25/50/84/171255084.db2.gz JYIGGGYBICPZPY-NSHDSACASA-N 0 0 256.374 4.410 10 30 CIEERN N#Cc1ccc(Nc2ccccc2-c2ccccc2)nc1 ZINC000020567451 171255209 /nfs/dbraw/zinc/25/52/09/171255209.db2.gz XZSOCZOHJPMSHU-UHFFFAOYSA-N 0 0 271.323 4.364 10 30 CIEERN CCC(C)(C)[C@H]1CCc2[nH]c(=S)c(C#N)cc2C1 ZINC000020573097 171255566 /nfs/dbraw/zinc/25/55/66/171255566.db2.gz DFDUSHKJEUYVCI-LBPRGKRZSA-N 0 0 260.406 4.157 10 30 CIEERN CCC(C)(C)[C@@H]1CCc2[nH]c(=S)c(C#N)cc2C1 ZINC000020573096 171255680 /nfs/dbraw/zinc/25/56/80/171255680.db2.gz DFDUSHKJEUYVCI-GFCCVEGCSA-N 0 0 260.406 4.157 10 30 CIEERN CCC(C)(C)c1ccc(Oc2ncccc2C#N)cc1 ZINC000021010387 171286874 /nfs/dbraw/zinc/28/68/74/171286874.db2.gz VFBWOSRGIQERRA-UHFFFAOYSA-N 0 0 266.344 4.433 10 30 CIEERN C/C(=N\O)c1ccccc1OCc1cccc(Cl)c1 ZINC000021510057 171309777 /nfs/dbraw/zinc/30/97/77/171309777.db2.gz ULLCDBRRDBHMMQ-GZTJUZNOSA-N 0 0 275.735 4.117 10 30 CIEERN C=CC[C@@H](OCC)c1ccc(Br)cc1 ZINC000021990195 171346462 /nfs/dbraw/zinc/34/64/62/171346462.db2.gz PBDSNMVTHMMYKC-GFCCVEGCSA-N 0 0 255.155 4.103 10 30 CIEERN CC1=C[C@@H]2[C@H](C/C1=N/OCc1ccccc1)C2(C)C ZINC000034389075 171838467 /nfs/dbraw/zinc/83/84/67/171838467.db2.gz XZSWOBJNYGYMTI-ZZTOHSHTSA-N 0 0 255.361 4.181 10 30 CIEERN CCc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000034903913 171891993 /nfs/dbraw/zinc/89/19/93/171891993.db2.gz ZAPHACHFAWPJCP-BOPFTXTBSA-N 0 0 281.384 4.305 10 30 CIEERN Cc1ccc(Cl)c(NC2=N[C@@H](C)CS2)c1Cl ZINC000035294411 172105967 /nfs/dbraw/zinc/10/59/67/172105967.db2.gz KGOUCISGUICONE-ZETCQYMHSA-N 0 0 275.204 4.014 10 30 CIEERN C[C@@H]1CN=C(Nc2cc(Cl)c(Cl)cc2Cl)S1 ZINC000035294562 172106412 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